1-cyclopentyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine

• ChemBase编号: 839345
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CN(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H31N5O/c1-22-14-20-21-18(22)15-8-11-23(12-9-15)19(25)16-5-4-10-24(13-16)17-6-2-3-7-17/h14-17H,2-13H2,1H3
• InChIKey: YGCISWWKKOPWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclopentyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine
• 别名: 1-cyclopentyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5124984
• LogD (pH = 7.4): -1.6413288
• Log P: 0.95182025
• 摩尔折射率: 100.5494 cm^3
• 极化性: 38.040348 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3